>compound Petunidin_Petunidin
#instrument UPLC Q-Tof Premier, Waters
>formula C16H13O7
#smiles COc(c1)c(O)c(O)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2
#RECORD LC-ESI-QTOF_train_data/PR100450.txt
>charge 1
>ionization [M]+
>parentmass 317.0661

>collision 5-60
121.0289 3.899
177.0177 3.875
191.0027 3.986
192.0037 2.788
192.9998 7.131
207.0333 8.625
208.0355 6.389
209.0297 9.171
224.0689 3.285
225.0586 5.883
257.0491 6.911
283.0393 3.458
285.0345 3.165
317.0661 8.848

